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Cs2KDyF6

Alexandria ALEX

Alex-ID: agm004928239 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Cs2KDyF6
Alex-ID
agm004928239
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
440.50
ų
Cell a
6.8071
Å
Cell b
6.7615
Å
Cell c
9.5707
Å
α angle
90.00
°
β angle
90.17
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2KDyF6
Cs
4.00 · 20.0%
K
2.00 · 10.0%
Dy
2.00 · 10.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0014
eV/atom
Formation energy
-3.6313
eV/atom
Corrected total energy
-104.5107
eV
Raw total energy
-104.5107
eV

Electronic Structure

Indirect band gap
6.4828
eV
Direct band gap
6.4970
eV
DOS at Fermi level
0.0000
Total magnetisation
0.5757
μB

Additional Information

Prototype ID

ABC2D6_3_spg59

Decomposition

Cs2KDyF6

Computed at

2022-07-23 02:08:52.767398

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004928239).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm004928239
data_agm004928239
_cell_length_a     6.80710
_cell_length_b     6.76148
_cell_length_c     9.57072
_cell_angle_alpha  90.00000
_cell_angle_beta   90.16595
_cell_angle_gamma  90.00000
_cell_volume       440.50064
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cs1 Cs 0.00356 0.98644 0.24919 1.00000
  Cs2 Cs 0.50356 0.51356 0.74919 1.00000
  Cs3 Cs 0.99644 0.01356 0.75081 1.00000
  Cs4 Cs 0.49644 0.48644 0.25081 1.00000
  K1 K 0.50000 0.00000 0.00000 1.00000
  K2 K 0.00000 0.50000 0.50000 1.00000
  Dy1 Dy 0.50000 0.00000 0.50000 1.00000
  Dy2 Dy 0.00000 0.50000 0.00000 1.00000
  F1 F 0.24403 0.70844 0.02908 1.00000
  F2 F 0.74403 0.79156 0.52908 1.00000
  F3 F 0.75597 0.29156 0.97092 1.00000
  F4 F 0.25597 0.20844 0.47092 1.00000
  F5 F 0.29503 0.75250 0.47050 1.00000
  F6 F 0.79503 0.74750 0.97050 1.00000
  F7 F 0.70497 0.24750 0.52950 1.00000
  F8 F 0.20497 0.25250 0.02950 1.00000
  F9 F 0.94419 0.50745 0.22587 1.00000
  F10 F 0.44419 0.99255 0.72587 1.00000
  F11 F 0.05581 0.49255 0.77413 1.00000
  F12 F 0.55581 0.00745 0.27413 1.00000
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